ethyl 1-(2,4-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

• ChemBase ID: 520304
• Molecular Formular: C24H28FNO5
• Molecular Mass: 429.4812232
• Monoisotopic Mass: 429.19515122
• SMILES: C1(CN(C(=O)c2c(cc(cc2)OC)OC)CCC1)(C(=O)OCC)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1OC)OC)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H28FNO5/c1-4-31-23(28)24(15-17-6-8-18(25)9-7-17)12-5-13-26(16-24)22(27)20-11-10-19(29-2)14-21(20)30-3/h6-11,14H,4-5,12-13,15-16H2,1-3H3
• InChIKey: BWGBFGHKIJSKDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(2,4-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(2,4-dimethoxybenzoyl)-3-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
• Synonyms: ethyl 1-(2,4-dimethoxybenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9647045
• LogD (pH = 7.4): 3.9647048
• Log P: 3.9647048
• Molar Refractivity: 115.0152 cm^3
• Polarizability: 44.09859 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.65
• LOG S: -3.6
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 4